2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C18H25N3O3 — CID 158477558

IUPAC2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOCCOC(=O)c1cnc2[nH]ccc2c1NC1CC(C)CC1C
InChIInChI=1S/C18H25N3O3/c1-11-8-12(2)15(9-11)21-16-13-4-5-19-17(13)20-10-14(16)18(22)24-7-6-23-3/h4-5,10-12,15H,6-9H2,1-3H3,(H2,19,20,21)
InChIKeyDTUIDQKQXBSOCN-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.21
Rot. Bonds6

About 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158477558) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID158477558
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOCCOC(=O)c1cnc2[nH]ccc2c1NC1CC(C)CC1C
InChIInChI=1S/C18H25N3O3/c1-11-8-12(2)15(9-11)21-16-13-4-5-19-17(13)20-10-14(16)18(22)24-7-6-23-3/h4-5,10-12,15H,6-9H2,1-3H3,(H2,19,20,21)
InChIKeyDTUIDQKQXBSOCN-UHFFFAOYSA-N
XLogP3.21
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158477558) is 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COCCOC(=O)c1cnc2[nH]ccc2c1NC1CC(C)CC1C.
What is the InChIKey of 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is DTUIDQKQXBSOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11-8-12(2)15(9-11)21-16-13-4-5-19-17(13)20-10-14(16)18(22)24-7-6-23-3/h4-5,10-12,15H,6-9H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158477558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).